Details of the Drug

General Information of Drug (ID: DM3WFB5)

Drug Name
AZD3409
Synonyms GTPL8027; AZD 3409; propan-2-yl (2S)-2-[1-[2-(2-fluoroethyl)-5-[[(2S,5S)-5-(pyridine-3-carbonylsulfanyl)pyrrolidin-2-yl]methylamino]phenyl]ethenylamino]-4-methylsulfanylbutanoate
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Terminated [1]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 574.8
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 10
ADMET Property
Half-life
The concentration or amount of drug in body reduced by one-half in 15C20 hours [2]
Chemical Identifiers
Formula
C29H39FN4O3S2
IUPAC Name
propan-2-yl (2S)-2-[1-[2-(2-fluoroethyl)-5-[[(2S,5S)-5-(pyridine-3-carbonylsulfanyl)pyrrolidin-2-yl]methylamino]phenyl]ethenylamino]-4-methylsulfanylbutanoate
Canonical SMILES
CC(C)OC(=O)[C@H](CCSC)NC(=C)C1=C(C=CC(=C1)NC[C@@H]2CC[C@@H](N2)SC(=O)C3=CN=CC=C3)CCF
InChI
InChI=1S/C29H39FN4O3S2/c1-19(2)37-28(35)26(12-15-38-4)33-20(3)25-16-23(8-7-21(25)11-13-30)32-18-24-9-10-27(34-24)39-29(36)22-6-5-14-31-17-22/h5-8,14,16-17,19,24,26-27,32-34H,3,9-13,15,18H2,1-2,4H3/t24-,26-,27-/m0/s1
InChIKey
GIJNHMGFNKZBIR-URORMMCBSA-N
Cross-matching ID
PubChem CID
56603668
DrugBank ID
DB04893
TTD ID
D0NE3C

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Farnesyl protein transferase (Ftase) TTXQKM3 FNTA_HUMAN ; FNTB_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Farnesyl protein transferase (Ftase) DTT FNTB; FNTA 5.43E-01 -0.1 -0.4
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8027).
2 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3 AZD3409 inhibits the growth of breast cancer cells with intrinsic resistance to the EGFR tyrosine kinase inhibitor gefitinib. Breast Cancer Res Treat. 2007 May;102(3):275-82.